Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA07050156
Common Name	(S)-3-hydroxyhexanoyl-CoA
Systematic Name	3S-hydroxyhexanoyl-CoA
Synonyms	(S)-3-hydroxycaproyl-CoA;(S)-3-hydroxycaproyl-coenzyme A;3-hydroxyhexanoyl- coenzyme A
Exact Mass	881.1833 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C27H46N7O18P3S
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acyl CoAs [FA0705]
PubChem CID	11966160
KEGG ID	C05268
HMDB ID	HMDB0003942
CHEBI ID	28276
SWISSLIPIDS ID	SLM:000001030
InChIKey	VAAHKRMGOFIORX-IKTBLOROSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39 )27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34- 14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36 )(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/ m0/s1
SMILES	[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O) NCCC(=O)NCCSC(C[C@H](CCC)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra	-
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 56 Rings 3 Aromatic Rings 2 Rotatable Bonds 24   van der Waals Molecular Volume 711.52 Topological Polar Surface Area 385.93 Hydrogen Bond Donors 10 Hydrogen Bond Acceptors 22   logP 2.75 Molar Refractivity 197.09